3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one

C14H20ClN3O — CID 153399355

IUPAC3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one
SMILESCCCN(CCCl)CCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H20ClN3O/c1-2-8-17(9-7-15)10-11-18-13-6-4-3-5-12(13)16-14(18)19/h3-6H,2,7-11H2,1H3,(H,16,19)
InChIKeyYVECYYRZHRPEJJ-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.28
Rot. Bonds7

About 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one

3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one (PubChem CID 153399355) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one
PubChem CID153399355
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one
SMILESCCCN(CCCl)CCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H20ClN3O/c1-2-8-17(9-7-15)10-11-18-13-6-4-3-5-12(13)16-14(18)19/h3-6H,2,7-11H2,1H3,(H,16,19)
InChIKeyYVECYYRZHRPEJJ-UHFFFAOYSA-N
XLogP2.28
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one (CID 153399355) is 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one is CCCN(CCCl)CCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one?
The InChIKey is YVECYYRZHRPEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-2-8-17(9-7-15)10-11-18-13-6-4-3-5-12(13)16-14(18)19/h3-6H,2,7-11H2,1H3,(H,16,19).
What are the key properties of 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one?
3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one has a molecular weight of 281.79 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloroethyl(propyl)amino]ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 153399355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).